[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

C16H14ClFN2O5S — CID 7993772

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1F
InChIInChI=1S/C16H14ClFN2O5S/c1-9-2-3-10(6-14(9)18)20-15(21)8-25-16(22)12-7-11(26(19,23)24)4-5-13(12)17/h2-7H,8H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyLRBVJLMEFGFGIR-UHFFFAOYSA-N
MW400.82 g/mol
LogP2.23
Rot. Bonds5

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (PubChem CID 7993772) has the molecular formula C16H14ClFN2O5S and a molecular weight of 400.82 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
PubChem CID7993772
Molecular FormulaC16H14ClFN2O5S
Molecular Weight400.82 g/mol
Exact Mass400.03
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
SMILESCc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1F
InChIInChI=1S/C16H14ClFN2O5S/c1-9-2-3-10(6-14(9)18)20-15(21)8-25-16(22)12-7-11(26(19,23)24)4-5-13(12)17/h2-7H,8H2,1H3,(H,20,21)(H2,19,23,24)
InChIKeyLRBVJLMEFGFGIR-UHFFFAOYSA-N
XLogP2.23
TPSA115.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994064
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570088
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993763
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7994120
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2,5-dichlorobenzoate
CID 7723007
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 2616422
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-chloro-5-sulfamoylbenzoate
CID 42985637
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-chloro-3-(methylsulfamoyl)benzoate
CID 7823611
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(methanesulfonamido)benzoate
CID 7247656
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate (CID 7993772) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is Cc1ccc(NC(=O)COC(=O)c2cc(S(N)(=O)=O)ccc2Cl)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
The InChIKey is LRBVJLMEFGFGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O5S/c1-9-2-3-10(6-14(9)18)20-15(21)8-25-16(22)12-7-11(26(19,23)24)4-5-13(12)17/h2-7H,8H2,1H3,(H,20,21)(H2,19,23,24).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate has a molecular weight of 400.82 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate is sourced from PubChem (CID 7993772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).